6O4I
 
 | | Structure of ALDH7A1 mutant E399D complexed with alpha-aminoadipate | | 分子名称: | 1,2-ETHANEDIOL, 2-AMINOHEXANEDIOIC ACID, Alpha-aminoadipic semialdehyde dehydrogenase | | 著者 | Tanner, J.J, Korasick, D.A, Laciak, A.R. | | 登録日 | 2019-02-28 | | 公開日 | 2019-11-06 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structural analysis of pathogenic mutations targeting Glu427 of ALDH7A1, the hot spot residue of pyridoxine-dependent epilepsy.
J. Inherit. Metab. Dis., 43, 2020
|
|
4ZGV
 | | The Crystal Structure of the Ferredoxin Receptor FusA from Pectobacterium atrosepticum SCRI1043 | | 分子名称: | Ferredoxin receptor, LAURYL DIMETHYLAMINE-N-OXIDE, octyl beta-D-glucopyranoside | | 著者 | Grinter, R, Josts, I, Roszak, A.W, Cogdell, R.J, Walker, D. | | 登録日 | 2015-04-24 | | 公開日 | 2016-08-31 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Structure of the bacterial plant-ferredoxin receptor FusA.
Nat Commun, 7, 2016
|
|
7S6W
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI29 | | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Yang, K.S, Sankaran, B, Liu, W.R. | | 登録日 | 2021-09-15 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
|
|
7VJW
 | |
7MXB
 | |
7S6Z
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI33 | | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Yang, K.S, Sankaran, B, Liu, W.R. | | 登録日 | 2021-09-15 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
|
|
7NB2
 | | Crystal structure of human choline alpha in complex with an inhibitor | | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | | 著者 | Casale, E, Fasolini, M. | | 登録日 | 2021-01-25 | | 公開日 | 2021-10-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
|
|
7VJX
 | |
8C13
 | | Crystal structure of pVHL:ElonginC:ElonginB complex bound to PROTAC JW48 | | 分子名称: | (2~{S},4~{R})-1-[(2~{S})-2-[3-[2-[2-[2-(acetamidomethyl)-4-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-2-yl)phenoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | 著者 | Kraemer, A, Weckesser, J, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2022-12-20 | | 公開日 | 2022-12-28 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Tracking the PROTAC degradation pathway in living cells highlights the importance of ternary complex measurement for PROTAC optimization.
Cell Chem Biol, 30, 2023
|
|
8ORK
 | | cyclic 2,3-diphosphoglycerate synthetase from the hyperthermophilic archaeon Methanothermus fervidus | | 分子名称: | 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CHLORIDE ION, ... | | 著者 | De Rose, S.A, Isupov, M. | | 登録日 | 2023-04-14 | | 公開日 | 2023-12-06 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | Structural characterization of a novel cyclic 2,3-diphosphoglycerate synthetase involved in extremolyte production in the archaeon Methanothermus fervidus .
Front Microbiol, 14, 2023
|
|
7VK5
 | |
7S6Y
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI32 | | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Yang, K.S, Sankaran, B, Liu, W.R. | | 登録日 | 2021-09-15 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
|
|
7VK4
 | |
7S74
 | |
8BZJ
 | | Human MST3 (STK24) kinase in complex with inhibitor MRLW5 | | 分子名称: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | | 著者 | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | | 登録日 | 2022-12-14 | | 公開日 | 2023-01-18 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | | 主引用文献 | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors.
J.Med.Chem., 67, 2024
|
|
4ZHX
 | | Novel binding site for allosteric activation of AMPK | | 分子名称: | (5S,6R,7R,9R,13cR,14R,16aS)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,14,15,16,16a-octahydro-5H,13cH-5,9-epoxy-4b,9a,1 5-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-ol, 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-2, ... | | 著者 | Langendorf, C.G, Ngoei, K.R, Issa, S.M.A, Ling, N, Gorman, M.A, Parker, M.W, Sakamoto, K, Scott, J.W, Oakhill, J.S, Kemp, B.E. | | 登録日 | 2015-04-27 | | 公開日 | 2016-03-09 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.99 Å) | | 主引用文献 | Structural basis of allosteric and synergistic activation of AMPK by furan-2-phosphonic derivative C2 binding.
Nat Commun, 7, 2016
|
|
8ORU
 | | cyclic 2,3-diphosphoglycerate synthetase from the hyperthermophilic archaeon Methanothermus fervidus bound to 2,3-diphosphoglycerate and ADP. | | 分子名称: | (2R)-2,3-diphosphoglyceric acid, 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, ... | | 著者 | De Rose, S.A, Isupov, M. | | 登録日 | 2023-04-17 | | 公開日 | 2023-12-06 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | Structural characterization of a novel cyclic 2,3-diphosphoglycerate synthetase involved in extremolyte production in the archaeon Methanothermus fervidus .
Front Microbiol, 14, 2023
|
|
7VBU
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5 | | 分子名称: | 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ... | | 著者 | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | 登録日 | 2021-09-01 | | 公開日 | 2022-02-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
|
|
7S73
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37 | | 分子名称: | (6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name), 3C-like proteinase | | 著者 | Yang, K.S, Sankaran, B, Liu, W.R. | | 登録日 | 2021-09-15 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
|
|
8P9O
 | |
8BXX
 | | Crystal structure of formate dehydrogenase FDH2 enzyme from Granulicella mallensis MP5ACTX8 in complex with NAD and azide. | | 分子名称: | 1,2-ETHANEDIOL, AZIDE ION, Formate dehydrogenase, ... | | 著者 | Robescu, M.S, Rubini, R, Filippini, F, Bergantino, B, Cendron, L. | | 登録日 | 2022-12-10 | | 公開日 | 2023-01-18 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | From the amelioration of a NADP+-dependent formate dehydrogenase to the discovery of a new enzyme: round trip from theory to practice
ChemCatChem, 2020
|
|
6UM3
 | |
4ZJ7
 | |
7VBX
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20 | | 分子名称: | (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide, ACETATE ION, CHLORIDE ION, ... | | 著者 | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | 登録日 | 2021-09-01 | | 公開日 | 2022-02-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
|
|
5ZSI
 | | Crystal structure of monkey TLR7 in complex with CL097 | | 分子名称: | 2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-4-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Zhang, Z, Ohto, U, Shimizu, T. | | 登録日 | 2018-04-28 | | 公開日 | 2019-01-30 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural Analyses of Toll-like Receptor 7 Reveal Detailed RNA Sequence Specificity and Recognition Mechanism of Agonistic Ligands.
Cell Rep, 25, 2018
|
|
